calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

C20H23CaN7O6 — CID 146674858

About calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate (PubChem CID 146674858) has the molecular formula C20H23CaN7O6 and a molecular weight of 497.53 g/mol. Its IUPAC name is calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
• PubChem CID: 146674858
• Molecular Formula: C20H23CaN7O6
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.13
• IUPAC Name: calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
• SMILES: CN1C2C(=O)NC(N)=NC2=NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2]
• InChI: InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,15,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,23,25,26,31);/q;+2/p-2/t12-,13-,15?;/m0./s1
• InChIKey: UKFRDGPMKDCNCN-BDDIODHDSA-L
• XLogP: -4.38
• TPSA: 204.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate?

The IUPAC name of calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate (CID 146674858) is calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate.

What is the SMILES notation for calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate?

The canonical SMILES for calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate is CN1C2C(=O)NC(N)=NC2=NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2].

What is the InChIKey of calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate?

The InChIKey is UKFRDGPMKDCNCN-BDDIODHDSA-L. The full InChI is InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,15,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,23,25,26,31);/q;+2/p-2/t12-,13-,15?;/m0./s1.

What are the key properties of calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate?

calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate has a molecular weight of 497.53 g/mol, XLogP of -4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 146674858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).